1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 83944
• Molecular Formular: C21H21N3O7
• Molecular Mass: 427.40734
• Monoisotopic Mass: 427.13795003
• SMILES: [N+](=O)(c1c(c(c(c(c1C)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C)[O-]
• Canonical SMILES: O=C(c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C21H21N3O7/c1-12-17(16(25)10-9-14-7-6-8-15(11-14)22(26)27)13(2)20(24(30)31)18(21(3,4)5)19(12)23(28)29/h6-11H,1-5H3
• InChIKey: VJCYBERFEMQMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• Synonyms: 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]-3-(3-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01566672
• PubChem SID: 162071060
• PubChem CID: 5709380

CALCULATED PROPERTIES

• Acid pKa: 16.25111
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.282177
• LogD (pH = 7.4): 6.282177
• Log P: 6.282177
• Molar Refractivity: 117.5994 cm^3
• Polarizability: 41.833164 Å^3
• Polar Surface Area: 154.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false